data_4FY # _chem_comp.id 4FY _chem_comp.name "4-(MORPHOLIN-4-YLCARBONYL)-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-25 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 301.297 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4FY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2XP8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 4FY C13 C13 C 0 1 Y N N -33.144 24.996 23.116 -2.880 1.863 -0.228 C13 4FY 1 4FY C14 C14 C 0 1 Y N N -31.950 24.285 23.009 -4.069 2.562 -0.220 C14 4FY 2 4FY C2 C2 C 0 1 N N N -33.623 29.483 27.016 2.336 2.792 0.838 C2 4FY 3 4FY C15 C15 C 0 1 Y N N -31.341 23.865 24.177 -5.266 1.895 -0.028 C15 4FY 4 4FY C16 C16 C 0 1 Y N N -31.919 24.153 25.423 -5.279 0.524 0.157 C16 4FY 5 4FY C17 C17 C 0 1 Y N N -33.121 24.843 25.533 -4.097 -0.187 0.150 C17 4FY 6 4FY C12 C12 C 0 1 Y N N -33.742 25.236 24.362 -2.886 0.480 -0.048 C12 4FY 7 4FY C9 C9 C 0 1 Y N N -34.902 25.988 24.382 -1.615 -0.276 -0.056 C9 4FY 8 4FY N10 N10 N 0 1 Y N N -35.135 26.823 25.373 -0.420 0.247 -0.222 N10 4FY 9 4FY N8 N8 N 0 1 Y N N -35.855 26.100 23.425 -1.498 -1.621 0.115 N8 4FY 10 4FY C7 C7 C 0 1 Y N N -36.716 27.009 23.863 -0.160 -1.925 0.041 C7 4FY 11 4FY C20 C20 C 0 1 N N N -37.946 27.471 23.090 0.449 -3.257 0.167 C20 4FY 12 4FY O22 O22 O 0 1 N N N -37.982 27.257 21.875 1.654 -3.385 0.080 O22 4FY 13 4FY O21 O21 O 0 1 N N N -38.835 28.145 23.623 -0.331 -4.338 0.378 O21 4FY 14 4FY C11 C11 C 0 1 Y N N -36.263 27.462 25.097 0.503 -0.722 -0.173 C11 4FY 15 4FY C18 C18 C 0 1 N N N -36.831 28.509 26.089 1.965 -0.544 -0.318 C18 4FY 16 4FY O19 O19 O 0 1 N N N -37.941 28.375 26.622 2.693 -1.516 -0.368 O19 4FY 17 4FY N3 N3 N 0 1 N N N -36.026 29.551 26.414 2.489 0.695 -0.395 N3 4FY 18 4FY C1 C1 C 0 1 N N N -34.637 29.687 25.862 1.649 1.886 -0.191 C1 4FY 19 4FY C5 C5 C 0 1 N N N -36.396 30.515 27.470 3.917 0.897 -0.685 C5 4FY 20 4FY C6 C6 C 0 1 N N N -35.369 30.290 28.616 4.494 1.851 0.368 C6 4FY 21 4FY O4 O4 O 0 1 N N N -34.368 29.222 28.278 3.685 3.029 0.429 O4 4FY 22 4FY H11C H11C H 0 0 N N N -34.507 30.688 25.426 0.669 1.586 0.181 H11C 4FY 23 4FY H12C H12C H 0 0 N N N -34.470 28.934 25.078 1.536 2.422 -1.134 H12C 4FY 24 4FY H21C H21C H 0 0 N N N -32.972 28.626 26.788 1.803 3.740 0.901 H21C 4FY 25 4FY H22C H22C H 0 0 N N N -33.005 30.386 27.130 2.331 2.305 1.813 H22C 4FY 26 4FY H61C H61C H 0 0 N N N -35.915 29.985 29.521 4.496 1.360 1.341 H61C 4FY 27 4FY H62C H62C H 0 0 N N N -34.822 31.231 28.771 5.513 2.122 0.094 H62C 4FY 28 4FY H51C H51C H 0 0 N N N -37.422 30.334 27.823 4.439 -0.058 -0.640 H51C 4FY 29 4FY H52C H52C H 0 0 N N N -36.373 31.551 27.101 4.032 1.333 -1.677 H52C 4FY 30 4FY H8 H8 H 0 1 N N N -35.900 25.598 22.561 -2.223 -2.248 0.261 H8 4FY 31 4FY H21 H21 H 0 1 N N N -39.463 28.419 22.965 0.115 -5.192 0.454 H21 4FY 32 4FY H13 H13 H 0 1 N N N -33.619 25.370 22.221 -1.947 2.385 -0.377 H13 4FY 33 4FY H17 H17 H 0 1 N N N -33.554 25.064 26.498 -4.108 -1.257 0.295 H17 4FY 34 4FY H14 H14 H 0 1 N N N -31.514 24.069 22.045 -4.066 3.633 -0.363 H14 4FY 35 4FY H15 H15 H 0 1 N N N -30.415 23.312 24.130 -6.195 2.447 -0.022 H15 4FY 36 4FY H16 H16 H 0 1 N N N -31.416 23.829 26.322 -6.216 0.009 0.306 H16 4FY 37 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 4FY C1 C2 SING N N 1 4FY C1 N3 SING N N 2 4FY C2 O4 SING N N 3 4FY O4 C6 SING N N 4 4FY C6 C5 SING N N 5 4FY C5 N3 SING N N 6 4FY N3 C18 SING N N 7 4FY C18 O19 DOUB N N 8 4FY C18 C11 SING N N 9 4FY C11 N10 SING Y N 10 4FY C11 C7 DOUB Y N 11 4FY N10 C9 DOUB Y N 12 4FY C7 C20 SING N N 13 4FY C7 N8 SING Y N 14 4FY C20 O22 DOUB N N 15 4FY C20 O21 SING N N 16 4FY N8 C9 SING Y N 17 4FY C9 C12 SING Y N 18 4FY C12 C13 DOUB Y N 19 4FY C12 C17 SING Y N 20 4FY C13 C14 SING Y N 21 4FY C14 C15 DOUB Y N 22 4FY C15 C16 SING Y N 23 4FY C16 C17 DOUB Y N 24 4FY C1 H11C SING N N 25 4FY C1 H12C SING N N 26 4FY C2 H21C SING N N 27 4FY C2 H22C SING N N 28 4FY C6 H61C SING N N 29 4FY C6 H62C SING N N 30 4FY C5 H51C SING N N 31 4FY C5 H52C SING N N 32 4FY N8 H8 SING N N 33 4FY O21 H21 SING N N 34 4FY C13 H13 SING N N 35 4FY C17 H17 SING N N 36 4FY C14 H14 SING N N 37 4FY C15 H15 SING N N 38 4FY C16 H16 SING N N 39 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 4FY SMILES ACDLabs 10.04 "O=C(c2nc(c1ccccc1)nc2C(=O)O)N3CCOCC3" 4FY SMILES_CANONICAL CACTVS 3.352 "OC(=O)c1[nH]c(nc1C(=O)N2CCOCC2)c3ccccc3" 4FY SMILES CACTVS 3.352 "OC(=O)c1[nH]c(nc1C(=O)N2CCOCC2)c3ccccc3" 4FY SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)c2[nH]c(c(n2)C(=O)N3CCOCC3)C(=O)O" 4FY SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)c2[nH]c(c(n2)C(=O)N3CCOCC3)C(=O)O" 4FY InChI InChI 1.03 "InChI=1S/C15H15N3O4/c19-14(18-6-8-22-9-7-18)11-12(15(20)21)17-13(16-11)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)(H,20,21)" 4FY InChIKey InChI 1.03 VLPLWGMKNLKROX-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 4FY "SYSTEMATIC NAME" ACDLabs 10.04 "4-(morpholin-4-ylcarbonyl)-2-phenyl-1H-imidazole-5-carboxylic acid" 4FY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-morpholin-4-ylcarbonyl-2-phenyl-3H-imidazole-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4FY "Create component" 2010-08-25 EBI 4FY "Modify aromatic_flag" 2011-06-04 RCSB 4FY "Modify descriptor" 2011-06-04 RCSB #